3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
92 97 0 1 0 0 0 0 0999 V2000
-2.9111 -2.7325 -1.7190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3244 -1.1532 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -2.4660 -2.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 0.7369 -2.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6494 0.9142 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3409 0.4389 -2.1930 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -1.6699 -1.9997 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 0.7331 3.0142 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5425 -0.8041 -0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 -2.0407 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 2.8447 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5418 1.2504 -1.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7552 0.5557 0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1145 3.2326 -0.6057 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 4.7121 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 2.4977 -1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 -2.1612 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2284 -1.5928 -0.5511 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7099 -1.1960 0.0023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1029 -2.3772 -0.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3450 -2.3996 1.6438 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9398 -1.2989 -1.4957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1765 -2.4157 1.4073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4565 -1.2890 -2.0717 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1525 -3.3318 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 -0.6696 -2.3637 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0517 -3.1354 1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4683 0.1315 0.6856 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5297 -2.9664 1.9197 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2252 -3.7990 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -1.6267 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 -0.8967 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1044 -0.0760 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6761 -2.1436 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4853 -1.4988 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 -2.9483 3.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4729 2.2736 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6059 0.9603 -2.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 0.5758 -0.1924 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8217 2.9595 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8811 1.1693 -0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4663 3.1121 2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8757 2.6821 -0.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4169 2.6357 -0.6961 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7475 3.3516 -0.9402 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5859 3.9418 2.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 3.7668 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 3.2126 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0655 -0.5979 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5957 -1.6332 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 -2.9764 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 -1.3718 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3214 -0.5963 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 -4.0393 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8633 -3.9029 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0916 -0.8263 -3.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0987 -4.1762 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0216 -3.1599 3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6333 0.6714 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6741 -4.0027 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -4.2729 -0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2190 -3.8015 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4447 -4.4765 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -1.1982 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3757 -2.2034 -3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1047 1.0908 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 -1.9488 3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 -3.2373 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9439 -3.6565 3.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 2.0405 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 0.7711 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8966 0.5156 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1823 0.6716 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 2.3940 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 3.9375 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 0.9275 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 2.1174 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8052 2.9224 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 2.7195 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9915 3.3507 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 4.9288 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0821 4.0899 3.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6328 3.4427 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7669 4.7711 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4962 3.1696 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3276 3.8530 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4225 0.7558 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5257 3.0917 -2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 4.2717 -1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2146 3.0201 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 4.7237 0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 2.8759 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 33 1 0 0 0 0
3 24 1 0 0 0 0
3 65 1 0 0 0 0
4 26 1 0 0 0 0
4 66 1 0 0 0 0
5 28 1 0 0 0 0
5 37 1 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 32 2 0 0 0 0
8 33 2 0 0 0 0
9 35 1 0 0 0 0
9 39 1 0 0 0 0
10 34 2 0 0 0 0
11 37 2 0 0 0 0
12 39 1 0 0 0 0
12 44 1 0 0 0 0
13 41 1 0 0 0 0
13 87 1 0 0 0 0
14 43 1 0 0 0 0
14 90 1 0 0 0 0
15 45 1 0 0 0 0
15 91 1 0 0 0 0
16 48 1 0 0 0 0
16 92 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
19 50 1 0 0 0 0
20 23 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 27 1 0 0 0 0
21 51 1 0 0 0 0
22 26 1 0 0 0 0
22 32 1 0 0 0 0
23 27 1 0 0 0 0
23 29 1 0 0 0 0
23 52 1 0 0 0 0
24 26 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 33 1 0 0 0 0
28 59 1 0 0 0 0
29 34 1 0 0 0 0
29 36 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 35 2 0 0 0 0
31 64 1 0 0 0 0
34 35 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
37 40 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 41 1 0 0 0 0
39 73 1 0 0 0 0
40 42 1 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
41 43 1 0 0 0 0
41 76 1 0 0 0 0
42 46 1 0 0 0 0
42 47 1 0 0 0 0
42 77 1 0 0 0 0
43 45 1 0 0 0 0
43 78 1 0 0 0 0
44 45 1 0 0 0 0
44 48 1 0 0 0 0
44 79 1 0 0 0 0
45 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
47 84 1 0 0 0 0
47 85 1 0 0 0 0
47 86 1 0 0 0 0
48 88 1 0 0 0 0
48 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
4.2 InChl
InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1
4.3 InChlKey
QDQJWSSPAMZRIA-TUHDNREHSA-N
4.4 Canonical SMILES
CC1C2CC3C45COC(C4C(C(=O)O3)OC(=O)CC(C)C)(C(C(C5C2(C=C(C1=O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
